4-bromo-1-(4-butylphenyl)sulfonylpyrazole

C13H15BrN2O2S — CID 22200724

IUPAC4-bromo-1-(4-butylphenyl)sulfonylpyrazole
SMILESCCCCc1ccc(S(=O)(=O)n2cc(Br)cn2)cc1
InChIInChI=1S/C13H15BrN2O2S/c1-2-3-4-11-5-7-13(8-6-11)19(17,18)16-10-12(14)9-15-16/h5-10H,2-4H2,1H3
InChIKeyFEWBDPJGVHILPJ-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.23
Rot. Bonds5

About 4-bromo-1-(4-butylphenyl)sulfonylpyrazole

4-bromo-1-(4-butylphenyl)sulfonylpyrazole (PubChem CID 22200724) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-bromo-1-(4-butylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(4-butylphenyl)sulfonylpyrazole
PubChem CID22200724
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name4-bromo-1-(4-butylphenyl)sulfonylpyrazole
SMILESCCCCc1ccc(S(=O)(=O)n2cc(Br)cn2)cc1
InChIInChI=1S/C13H15BrN2O2S/c1-2-3-4-11-5-7-13(8-6-11)19(17,18)16-10-12(14)9-15-16/h5-10H,2-4H2,1H3
InChIKeyFEWBDPJGVHILPJ-UHFFFAOYSA-N
XLogP3.23
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-butylphenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-1-(4-butylphenyl)sulfonylpyrazole (CID 22200724) is 4-bromo-1-(4-butylphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-1-(4-butylphenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-1-(4-butylphenyl)sulfonylpyrazole is CCCCc1ccc(S(=O)(=O)n2cc(Br)cn2)cc1.
What is the InChIKey of 4-bromo-1-(4-butylphenyl)sulfonylpyrazole?
The InChIKey is FEWBDPJGVHILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-2-3-4-11-5-7-13(8-6-11)19(17,18)16-10-12(14)9-15-16/h5-10H,2-4H2,1H3.
What are the key properties of 4-bromo-1-(4-butylphenyl)sulfonylpyrazole?
4-bromo-1-(4-butylphenyl)sulfonylpyrazole has a molecular weight of 343.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-butylphenyl)sulfonylpyrazole is sourced from PubChem (CID 22200724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).